An overview on applications of SwissADME web tool in the design and development of anticancer, antitubercular and antimicrobial agents: A medicinal chemist's perspective

Selective Cytotoxicity of Complexes with N,N,N-Donor Dipodal Ligand in Tumor Cells

(2021) Malgorzata Tyszka-Czochara et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Synthesis, Molecular Docking, MEP and SAR Analysis, ADME-Tox Predictions, and Antimicrobial Evaluation of Novel Mono- and Tetra-Alkylated Pyrazole and Triazole Ligands

(2021) Y. Kaddouri et al.   Journal of Chemistry

Synthesis, biological evaluation and molecular modeling study of 2-amino-3,5-disubstituted-pyrazines as Aurora kinases inhibitors

(2020) Yong-Xin Bo et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Design and Synthesis of some new 2,4,6-trisubstituted quinazoline EGFR inhibitors as targeted anticancer agents

(2020) Heba Abdelrasheed Allam et al.   BIOORGANIC CHEMISTRY

Synthesis, Molecular Docking Studies and Antifungal Activity Evaluation of New Thiazolyl-methylen-1,3,4-oxadiazolines as Potential Lanosterol 14a-demethylase Inhibitors

(2020) Smaranda Oniga et al.   REVISTA DE CHIMIE

Potential 2,4-dimethyl-1H-pyrrole-3-carboxamide bearing benzimidazole template: Design, synthesis, in vitro anticancer and in silico ADME study

(2020) Nishant K. Rasal et al.   BIOORGANIC CHEMISTRY

3,3′,5,5′-tetramethoxybiphenyl-4,4′diol induces cell cycle arrest in G2/M phase and apoptosis in human non-small cell lung cancer A549 cells

(2020) Virginia Marcia Concato et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Synthesis, docking and in vitro evaluation of -proline derived 1,3-diketones possessing anti-cancer and anti-inflammatory activities

(2020) V. Porchezhiyan et al.   JOURNAL OF MOLECULAR STRUCTURE

In silico Design and Synthesis of Tetrahydropyrimidinones and Tetrahydropyrimidinethiones as Potential Thymidylate Kinase Inhibitors Exerting Anti-TB Activity Against Mycobacterium tuberculosis

(2020) Katharigatta N Venugopala et al.   Drug Design Development and Therapy

Unexpected Synthesis, Single-Crystal X-ray Structure, Anticancer Activity, and Molecular Docking Studies of Certain 2–((Imidazole/Benzimidazol–2–yl)thio)–1–arylethanones

(2020) Tarfah Al-Warhi et al.   Crystals

Indole chalcones: Design, synthesis, in vitro and in silico evaluation against Mycobacterium tuberculosis

(2020) Deepthi Ramesh et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Discovery of New Schiff Bases Tethered Pyrazole Moiety: Design, Synthesis, Biological Evaluation, and Molecular Docking Study as Dual Targeting DHFR/DNA Gyrase Inhibitors with Immunomodulatory Activity

(2020) Ashraf S. Hassan et al.   MOLECULES

Introduction of HPV testing for cervical cancer screening in Central America: The Scale-Up project

(2020) Francesca Holme et al.   PREVENTIVE MEDICINE

Synthesis, biological evaluation, and in silico study of pyrazoline‐conjugated 2,4‐dimethyl‐1 H ‐pyrrole‐3‐carboxylic acid derivatives

(2020) Nishant K. Rasal et al.   ARCHIV DER PHARMAZIE

Design, synthesis and biological evaluation of some new 2-Pyrazoline derivatives as potential anticancer agents

(2020) Fatih Tok et al.   BIOORGANIC CHEMISTRY

Synthesis, biological evaluation and molecular docking studies of novel 1,2,3-triazole tethered chalcone hybrids as potential anticancer agents

(2020) Nirmala Gurrapu et al.   JOURNAL OF MOLECULAR STRUCTURE

A Simplistic Approach for Preparation of Alkylidenemalononitrile Derivatives: Characterization, In silico Studies, Quantum Chemical Evaluation, Molecular Docking, and In vitro Biological Activity Evaluation

(2020) Iqbal Azad et al.   JOURNAL OF MOLECULAR STRUCTURE

Theoretical and experimental electronic transition behaviour study of 2-((4-(dimethylamino)benzylidene)amino)-4-methylphenol and its cytotoxicity

(2020) Ulku Dilek Uysal et al.   JOURNAL OF MOLECULAR STRUCTURE

MoS2–Calix[4]arene Catalyzed Synthesis and Molecular Docking Study of 2,4,5-Trisubstituted Imidazoles As Potent Inhibitors of Mycobacterium tuberculosis

(2020) Madihalli S. Raghu et al.   ACS Combinatorial Science

Quinoline-pyrimidine hybrid compounds from 3-acetyl-4-hydroxy-1-methylquinolin-2(1H)-one: Study on synthesis, cytotoxicity, ADMET and molecular docking

(2020) Duong Ngoc Toan et al.   Arabian Journal of Chemistry

Design and synthesis of novel tranilast analogs: Docking, antiproliferative evaluation and in-silico screening of TGFβR1 inhibitors

(2020) Magda M.F. Ismail et al.   BIOORGANIC CHEMISTRY

Dual active 1, 4-dihydropyridine derivatives: Design, green synthesis and in vitro anti-cancer and anti-oxidant studies

(2020) Parthiban Anaikutti et al.   BIOORGANIC CHEMISTRY

2-((3,5-Dinitrobenzyl)thio)quinazolinones: Potent Antimycobacterial Agents Activated by Deazaflavin (F420)-Dependent Nitroreductase (Ddn)

(2020) Yanlin Jian et al.   JOURNAL OF MEDICINAL CHEMISTRY

New thiazol-hydrazono-coumarin hybrids targeting human cervical cancer cells: Synthesis, CDK2 inhibition, QSAR and molecular docking studies

(2019) Somaia S. Abd El-Karim et al.   BIOORGANIC CHEMISTRY

New thiobarbituric acid scaffold-based small molecules: Synthesis, cytotoxicity, 2D-QSAR, pharmacophore modelling and in-silico ADME screening

(2019) Heba S.A. El-Zahabi et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Synthesis and biological evaluation of some novel thiobenzimidazole derivatives as anti-renal cancer agents through inhibition of c-MET kinase

(2019) Hany S. Ibrahim et al.   BIOORGANIC CHEMISTRY

5-Chlorobenzofuran-2-carboxamides: From allosteric CB1 modulators to potential apoptotic antitumor agents

(2019) Bahaa G.M. Youssif et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Synthesis, antitubercular evaluation and molecular docking studies of phthalimide bearing 1,2,3-triazoles

(2019) Pramod S. Phatak et al.   SYNTHETIC COMMUNICATIONS

Design, synthesis, anticancer evaluation, molecular docking and cell cycle analysis of 3-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine derivatives as potent histone lysine demethylases (KDM) inhibitors and apoptosis inducers

(2019) Nadia Hanafy Metwally et al.   BIOORGANIC CHEMISTRY

Discovery of a novel DNA binding agent via design and synthesis of new thiazole hybrids and fused 1,2,4-triazines as potential antitumor agents: Computational, spectrometric and in silico studies

(2019) Marwa H. El-Wakil et al.   BIOORGANIC CHEMISTRY

Straightforward synthesis and biological evaluation as topoisomerase I inhibitors and antiproliferative agents of hybrid Chromeno[4,3-b][1,5]Naphthyridines and Chromeno[4,3-b][1,5]Naphthyridin-6-ones

(2019) Endika Martín-Encinas et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Synthesis and biological evaluation of 2,4,5-trisubstituted thiazoles as antituberculosis agents effective against drug-resistant tuberculosis

(2019) Uttam B. Karale et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Hydrazone, benzohydrazones and isoniazid-acylhydrazones as potential antituberculosis agents

(2019) Eloísa G Sampiron et al.   Future Microbiology

Application of the SwissDrugDesign Online Resources in Virtual Screening

(2019) Antoine Daina et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Synthesis of new 1,3,4-oxadiazole and benzothiazolylthioether derivatives of 4-arylmethylidene-3-substituted-isoxazol-5(4H)-one as potential antimycobacterial agents

(2019) Abhijit P. Chavan et al.   MEDICINAL CHEMISTRY RESEARCH

Refined homology model of cytochrome bcc complex B subunit for virtual screening of potential anti-tuberculosis agents

(2019) Zhenhai Pan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Discovery of novel 2,4-disubstituted pyrimidines as Aurora kinase inhibitors

(2019) Yu Xu et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Design, synthesis and evaluation of some 1,6-disubstituted-1H-benzo[d]imidazoles derivatives targeted PI3K as anticancer agents

(2019) Huai-Wei Ding et al.   BIOORGANIC CHEMISTRY

Discovery of 5-naphthylidene-2,4-thiazolidinedione derivatives as selective HDAC8 inhibitors and evaluation of their cytotoxic effects in leukemic cell lines

(2019) Kalpana Tilekar et al.   BIOORGANIC CHEMISTRY

New oxadiazoles with selective-COX-2 and EGFR dual inhibitory activity: Design, synthesis, cytotoxicity evaluation and in silico studies

(2019) Nehad A. El-Sayed et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Optimization of biaryloxazolidinone as promising antibacterial agents against antibiotic-susceptible and antibiotic-resistant gram-positive bacteria

(2019) Yachuang Wu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

6-Cinnamoyl-4-arylaminothienopyrimidines as highly potent cytotoxic agents: Design, synthesis and structure-activity relationship studies

(2019) Mahsa Toolabi et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Synthesis, in vitro cytotoxicity activity against the human cervix carcinoma cell line and in silico computational predictions of new 4-arylamino-3-nitrocoumarin analogues

(2019) Ahmed H. Halawa et al.   JOURNAL OF MOLECULAR STRUCTURE

Quinazoline-Based Hydroxamic Acids: Design, Synthesis, and Evaluation of Histone Deacetylase Inhibitory Effects and Cytotoxicity

(2018) Doan Thanh Hieu et al.   CHEMISTRY & BIODIVERSITY

Drug discovery in tuberculosis. New drug targets and antimycobacterial agents

(2018) André Campaniço et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Synthesis, anticancer activity and mechanism of action of new thiazole derivatives

(2018) Temístocles Italo de Santana et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Preparation, characterisation and biological evaluation of new N -phenyl amidobenzenesulfonates and N -phenyl ureidobenzenesulfonates inducing DNA double-strand breaks. Part 3. Modulation of ring A

(2018) Mathieu Gagné-Boulet et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Naphthoquinone Derivatives as Scaffold to Develop New Drugs for Tuberculosis Treatment

(2018) Priscila C. B. Halicki et al.   Frontiers in Microbiology

Dihydroactinidiolide, a natural product against Aβ25-35 induced toxicity in Neuro2a cells: Synthesis, in silico and in vitro studies

(2018) Mamali Das et al.   BIOORGANIC CHEMISTRY

Novel 2,4-Dimethyl-5-((E)-3-phenyl-3-oxoprop-1-enyl)-1H -pyrrole-3-carboxylic Acid Derivatives: New Leads in Cancer and Bacterial Chemotherapy

(2018) Nishant K. Rasal et al.   ChemistrySelect

Synthesis and biological evaluation of 1H-pyrrolo[2,3-d]pyrimidine-1,2,3-triazole derivatives as novel anti-tubercular agents

(2018) Kasa Shiva Raju et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Design, synthesis and biological evaluation of novel 7-amino-[1,2,4]triazolo[4,3-f]pteridinone, and 7-aminotetrazolo[1,5-f]pteridinone derivative as potent antitumor agents

(2018) Yunlei Hou et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Carboxylate derivatives of tributyltin (IV) complexes as anticancer and antileishmanial agents

(2017) Durdana Waseem et al.   DARU-Journal of Pharmaceutical Sciences

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

A BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules

(2016) Antoine Daina et al.   ChemMedChem

SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening

(2016) Vincent Zoete et al.   Journal of Chemical Information and Modeling

Prediction of drug–ABC-transporter interaction — Recent advances and future challenges

(2015) Floriane Montanari et al.   ADVANCED DRUG DELIVERY REVIEWS

Pyrazole clubbed triazolo[1,5-a]pyrimidine hybrids as an anti-tubercular agents: Synthesis, in vitro screening and molecular docking study

(2015) Jaimin D. Bhatt et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Mitigating risk in academic preclinical drug discovery

(2015) Jayme L. Dahlin et al.   NATURE REVIEWS DRUG DISCOVERY

iLOGP: A Simple, Robust, and Efficient Description of n-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach

(2014) Antoine Daina et al.   Journal of Chemical Information and Modeling

Clinical development success rates for investigational drugs

(2014) Michael Hay et al.   NATURE BIOTECHNOLOGY

SwissTargetPrediction: a web server for target prediction of bioactive small molecules

(2014) David Gfeller et al.   NUCLEIC ACIDS RESEARCH

SwissBioisostere: a database of molecular replacements for ligand design

(2012) Matthias Wirth et al.   NUCLEIC ACIDS RESEARCH

Resistance drives antibacterial drug development

(2011) Ursula Theuretzbacher   CURRENT OPINION IN PHARMACOLOGY

Revisiting the General Solubility Equation: In Silico Prediction of Aqueous Solubility Incorporating the Effect of Topographical Polar Surface Area

(2011) Jogoth Ali et al.   Journal of Chemical Information and Modeling

SwissParam: A fast force field generation tool for small organic molecules

(2011) Vincent Zoete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

“Nanoantibiotics”: A new paradigm for treating infectious diseases using nanomaterials in the antibiotics resistant era

(2011) Ae Jung Huh et al.   JOURNAL OF CONTROLLED RELEASE

SwissDock, a protein-small molecule docking web service based on EADock DSS

(2011) A. Grosdidier et al.   NUCLEIC ACIDS RESEARCH

Quality of information sources about mental disorders: a comparison of Wikipedia with centrally controlled web and printed sources

(2011) N. J. Reavley et al.   PSYCHOLOGICAL MEDICINE

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Epidemiology of superficial fungal infections

(2010) Mahreen Ameen   CLINICS IN DERMATOLOGY

Introduction to Cancer Chemotherapeutics

(2009) Donna S. Shewach et al.   CHEMICAL REVIEWS

Epidemiological trends in skin mycoses worldwide

(2008) Blanka Havlickova et al.   MYCOSES